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Compound Detail

CHEMBL3344522

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O=C1c2ccccc2-c2c1c(N1CCN(c3ccccn3)CC1)nc1ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3344522
Phase Preclinical
Structure Type MOL
InChI Key QKQJPECJVRRXBX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
4.82
ALogP
5
HBA
0
HBD
49.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19ClN4O
MW 426.91
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.22 5.19 6077.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6077.0 nM 5.22 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 in... 25311562
Plasmodium falciparum IC50 = 6936.0 nM 5.16 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 25311562

Literature References

PubMed DOI Target Context # Activities
25311562 10.1016/j.bmc.2014.09.040 Plasmodium falciparum 2
25311562 10.1016/j.bmc.2014.09.040 Unchecked 1

Data from ChEMBL 36 via Core Engine